Modelling fluorescence lifetimes with TD-DFT: a case study with syn-bimanes

被引：12

作者：

Wong, Z. C. ^{[1
,2
]}

Fan, W. Y. ^{[3
]}

Chwee, T. S. ^{[1
]}

Sullivan, M. B. ^{[1
,3
]}

机构：

[1] ASTAR, Inst High Performance Comp, 1 Fusionopolis Way, Singapore 138632, Singapore

[2] Natl Univ Singapore, NUS Grad Sch Integrat Sci & Engn, 28 Med Dr, Singapore 117456, Singapore

[3] Natl Univ Singapore, Dept Chem, 3 Sci Dr 3, Singapore 117543, Singapore

来源：

RSC ADVANCES | 2016年 / 6卷 / 90期

关键词：

EXCITED-STATE GEOMETRIES; SYMMETRY-ADAPTED-CLUSTER; COUPLED-CLUSTER; PHOTOPHYSICAL PROPERTIES; ABSORPTION-SPECTRA; PROTEIN-STRUCTURE; WAVE-FUNCTION; MOLECULES; BENCHMARKS; FUNCTIONALS;

D O I：

10.1039/c6ra11495d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Syn-bimanes are a class of fluorophores that are widely used for labelling thiol containing biological systems. We used time-dependent density functional theory (TD-DFT) with various hybrid exchange-correlation functionals (B3LYP, PBE0, M06, BMK, CAM-B3LYP, and M06-2X) within the adiabatic approximation to study various photophysical properties of syn-bimanes, such as the absorption and emission to and from the lowest optically bright state, solvatochromism, and fluorescence lifetimes. The mean unsigned errors (MUEs) for absorption with the hybrid functionals B3LYP, PBE0, and M06, were found to be around 0.1 eV, while errors for BMK and CAM-B3LYP were higher than 0.2 eV. With the exception of B3LYP, the MUEs for emission calculated using other functionals were less than 0.2 eV. PBE0 and M06 were found to yield the most accurate fluorescence lifetime results among the tested functionals, with MUEs under 2.0 ns.

引用

页码：87237 / 87245

页数：9

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